Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water
Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water
复制标题
DNA 对水中高能质子辐射的电子激发响应
DOI：
10.1103/physrevlett.130.118401
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发表时间：
2023
影响因子：
8.6
通讯作者：
Kanai, Yosuke
中科院分区：
文献类型：
--
作者：
Shepard, Christopher;Yost, Dillon C.;Kanai, Yosuke
缺乏对DNA对带电粒子辐射（如高能质子）的电子激发反应的分子水平理解，仍然是推进质子和其他离子束癌症治疗的基本科学瓶颈。特别是，不同类型的DNA损伤对高能质子的依赖代表了一个重要的知识空白。在这里，我们采用第一性原理实时时变密度泛函理论模拟，利用一台大型并行超级计算机，揭示了水中高能质子到DNA能量转移的量子力学细节。计算结果表明，质子在DNA糖-磷酸侧链上沉积的能量比在核碱基上沉积的能量大得多，并且在DNA侧链上的能量转移比在水上的能量转移要大得多。由于这种电子停止过程，在DNA侧链上产生高能量的空穴，作为氧化损伤的来源。
The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific bottleneck in advancing proton and other ion beam cancer therapies. In particular, the dependence of different types of DNA damage on high-energy protons represents a significant knowledge void. Here we employ first-principles real-time time-dependent density functional theory simulation, using a massively parallel supercomputer, to unravel the quantum-mechanical details of the energy transfer from high-energy protons to DNA in water. The calculations reveal that protons deposit significantly more energy onto the DNA sugar-phosphate side chains than onto the nucleobases, and greater energy transfer is expected onto the DNA side chains than onto water. As a result of this electronic stopping process, highly energetic holes are generated on the DNA side chains as a source of oxidative damage.